ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group

Full point group OH NOp 48

JOB |

Energies

Energy Value Units
SCF Done: -7.29236553425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.4014 -0.4014 -0.4014 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -7.29236553425 Eh
Zero-point correction 0.000000 Eh
Thermal correction to Energy 0.001416 Eh
Thermal correction to Enthalpy 0.002360 Eh
Thermal correction to Gibbs Free Energy -0.012748 Eh
Sum of electronic and zero-point Energies -7.292366 Eh
Sum of electronic and thermal Energies -7.290949 Eh
Sum of electronic and thermal Enthalpies -7.290005 Eh
Sum of electronic and thermal Free Energies -7.305113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.4014 -0.4014 -0.4014 -0.0000 -0.0000 0.0000

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